PC-Compounds ::= { { id { id cid 59875019 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88 }, element { ac, p, p, p, f, f, f, f, f, f, o, o, o, o, o, o, o, o, o, o, o, o, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 25, value -1 } } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 3, 3, 4, 4, 4, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 17, 18, 19, 20, 23, 23, 23, 24, 24, 24, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29, 31, 31, 31, 32, 32, 32, 33, 33, 34, 34, 34, 36, 36, 37, 37, 38, 38, 39, 39, 41, 41, 41, 42, 43, 44, 44, 45, 45, 47, 47, 47, 48, 48, 49, 49, 50, 50, 50, 51, 52, 53, 54 }, aid2 { 25, 14, 15, 16, 46, 17, 18, 21, 55, 19, 20, 22, 56, 46, 46, 55, 55, 56, 56, 30, 35, 40, 83, 84, 85, 86, 87, 88, 27, 35, 61, 29, 30, 65, 31, 74, 40, 81, 82, 28, 30, 57, 33, 58, 59, 32, 40, 60, 34, 35, 62, 36, 63, 64, 38, 39, 37, 66, 67, 44, 45, 48, 49, 42, 68, 43, 69, 42, 43, 46, 70, 71, 51, 72, 52, 73, 51, 52, 55, 53, 75, 54, 76, 53, 54, 56, 77, 78, 79, 80 }, order { complex, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 27, above 23, top 28, bottom 30, below 57, parity any, type tetrahedral }, tetrahedral { center 29, above 24, top 32, bottom 40, below 60, parity any, type tetrahedral }, tetrahedral { center 31, above 25, top 34, bottom 35, below 62, parity any, type tetrahedral } }, coords { { type { twod, computed, units-unknown }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88 }, conformers { { x { { 77331, 10, -4 }, { 120632, 10, -4 }, { 111972, 10, -4 }, { 3403, 10, -3 }, { 130632, 10, -4 }, { 110632, 10, -4 }, { 101972, 10, -4 }, { 121972, 10, -4 }, { 3769, 10, -3 }, { 4769, 10, -3 }, { 103312, 10, -4 }, { 94651, 10, -4 }, { 129292, 10, -4 }, { 120632, 10, -4 }, { 130632, 10, -4 }, { 110632, 10, -4 }, { 111972, 10, -4 }, { 101972, 10, -4 }, { 25369, 10, -4 }, { 2903, 10, -3 }, { 121972, 10, -4 }, { 3903, 10, -3 }, { 103312, 10, -4 }, { 120632, 10, -4 }, { 85991, 10, -4 }, { 137953, 10, -4 }, { 111972, 10, -4 }, { 120632, 10, -4 }, { 120632, 10, -4 }, { 111972, 10, -4 }, { 85991, 10, -4 }, { 111972, 10, -4 }, { 120632, 10, -4 }, { 77331, 10, -4 }, { 94651, 10, -4 }, { 111972, 10, -4 }, { 68671, 10, -4 }, { 111972, 10, -4 }, { 129292, 10, -4 }, { 129292, 10, -4 }, { 120632, 10, -4 }, { 111972, 10, -4 }, { 129292, 10, -4 }, { 103312, 10, -4 }, { 120632, 10, -4 }, { 120632, 10, -4 }, { 111972, 10, -4 }, { 6001, 10, -3 }, { 68671, 10, -4 }, { 5135, 10, -3 }, { 103312, 10, -4 }, { 120632, 10, -4 }, { 5135, 10, -3 }, { 6001, 10, -3 }, { 111972, 10, -4 }, { 4269, 10, -3 }, { 106603, 10, -4 }, { 122753, 10, -4 }, { 126738, 10, -4 }, { 126002, 10, -4 }, { 103312, 10, -4 }, { 80622, 10, -4 }, { 109851, 10, -4 }, { 105866, 10, -4 }, { 126002, 10, -4 }, { 73346, 10, -4 }, { 81316, 10, -4 }, { 106603, 10, -4 }, { 134662, 10, -4 }, { 106603, 10, -4 }, { 134662, 10, -4 }, { 97942, 10, -4 }, { 126002, 10, -4 }, { 9136, 10, -3 }, { 6001, 10, -3 }, { 7404, 10, -3 }, { 97942, 10, -4 }, { 126002, 10, -4 }, { 45981, 10, -4 }, { 6001, 10, -3 }, { 143322, 10, -4 }, { 137953, 10, -4 }, { 126002, 10, -4 }, { 133732, 10, -4 }, { 106603, 10, -4 }, { 98872, 10, -4 }, { 2, 10, 0 }, { 2283, 10, -3 } }, y { { 325, 10, -2 }, { 675, 10, -2 }, { -675, 10, -2 }, { 375, 10, -2 }, { 575, 10, -2 }, { 575, 10, -2 }, { -575, 10, -2 }, { -575, 10, -2 }, { 2384, 10, -3 }, { 4116, 10, -3 }, { -25, 10, -2 }, { 25, 10, -2 }, { -275, 10, -2 }, { 775, 10, -2 }, { 675, 10, -2 }, { 675, 10, -2 }, { -775, 10, -2 }, { -675, 10, -2 }, { 425, 10, -2 }, { 2884, 10, -3 }, { -675, 10, -2 }, { 4616, 10, -3 }, { 175, 10, -2 }, { -25, 10, -2 }, { 275, 10, -2 }, { -125, 10, -2 }, { 125, 10, -2 }, { 175, 10, -2 }, { -125, 10, -2 }, { 25, 10, -2 }, { 175, 10, -2 }, { -175, 10, -2 }, { 275, 10, -2 }, { 125, 10, -2 }, { 125, 10, -2 }, { -275, 10, -2 }, { 175, 10, -2 }, { 325, 10, -2 }, { 325, 10, -2 }, { -175, 10, -2 }, { 475, 10, -2 }, { 425, 10, -2 }, { 425, 10, -2 }, { -325, 10, -2 }, { -325, 10, -2 }, { 575, 10, -2 }, { -475, 10, -2 }, { 125, 10, -2 }, { 275, 10, -2 }, { 275, 10, -2 }, { -425, 10, -2 }, { -425, 10, -2 }, { 175, 10, -2 }, { 325, 10, -2 }, { -575, 10, -2 }, { 325, 10, -2 }, { 94, 10, -2 }, { 11674, 10, -4 }, { 18577, 10, -4 }, { -94, 10, -2 }, { 237, 10, -2 }, { 206, 10, -2 }, { -11674, 10, -4 }, { -18577, 10, -4 }, { 6, 10, -2 }, { 7751, 10, -4 }, { 7751, 10, -4 }, { 294, 10, -2 }, { 294, 10, -2 }, { 456, 10, -2 }, { 456, 10, -2 }, { -294, 10, -2 }, { -294, 10, -2 }, { 306, 10, -2 }, { 63, 10, -2 }, { 306, 10, -2 }, { -456, 10, -2 }, { -456, 10, -2 }, { 144, 10, -2 }, { 387, 10, -2 }, { -156, 10, -2 }, { -63, 10, -2 }, { 806, 10, -2 }, { 72869, 10, -4 }, { -806, 10, -2 }, { -72869, 10, -4 }, { 394, 10, -2 }, { 2884, 10, -3 } }, style { annotation { wavy, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 27, 29, 31, 33, 33, 36, 36, 37, 37, 38, 39, 41, 41, 44, 45, 47, 47, 48, 49, 50, 50 }, aid2 { 28, 32, 25, 38, 39, 44, 45, 48, 49, 42, 43, 42, 43, 51, 52, 51, 52, 53, 54, 53, 54 } } } } } }, charge -1, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 151, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 19 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 10 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 17 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371F07BBDC30000000000000000000000000000000000003060 C0000000000000015000001F08100820000C28C19814300082C000108842215210800200002000 000888818800880860328091319420002096008888071888C08E40000000000000008000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "actinium;[2-[[2-[[2-amino-1-[[4-[difluoro(phosphono)methyl ]phenyl]methyl]-2-oxo-ethyl]amino]-1-[[4-[difluoro(phosphono)methyl]phenyl]met hyl]-2-oxo-ethyl]amino]-1-[[4-[difluoro(phosphono)methyl]phenyl]methyl]-2-oxo- ethyl]azanide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "actinium;[1-[[1-[[1-amino-3-[4-[difluoro(phosphono)methyl] phenyl]-1-oxopropan-2-yl]amino]-3-[4-[difluoro(phosphono)methyl]phenyl]-1-oxop ropan-2-yl]amino]-3-[4-[difluoro(phosphono)methyl]phenyl]-1-oxopropan-2-yl]aza nide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "actinium;[1-[[1-[[1-amino-3-[4-[difluoro(phosphono)methyl] phenyl]-1-oxopropan-2-yl]amino]-3-[4-[difluoro(phosphono)methyl]phenyl]-1-oxop ropan-2-yl]amino]-3-[4-[difluoro(phosphono)methyl]phenyl]-1-oxopropan-2-yl]aza nide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "actinium;[1-[[1-[[1-amino-3-[4-[difluoro(phosphono)methyl] phenyl]-1-oxopropan-2-yl]amino]-3-[4-[difluoro(phosphono)methyl]phenyl]-1-oxop ropan-2-yl]amino]-3-[4-[difluoro(phosphono)methyl]phenyl]-1-oxopropan-2-yl]aza nide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "actinium;[1-[[1-[[1-azanyl-3-[4-[bis(fluoranyl)-phosphono- methyl]phenyl]-1-oxidanylidene-propan-2-yl]amino]-3-[4-[bis(fluoranyl)-phospho no-methyl]phenyl]-1-oxidanylidene-propan-2-yl]amino]-3-[4-[bis(fluoranyl)-phos phono-methyl]phenyl]-1-oxidanylidene-propan-2-yl]azanide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "actinium;[2-[[2-[[2-amino-1-[4-[difluoro(phosphono)methyl] benzyl]-2-keto-ethyl]amino]-1-[4-[difluoro(phosphono)methyl]benzyl]-2-keto-eth yl]amino]-1-[4-[difluoro(phosphono)methyl]benzyl]-2-keto-ethyl]azanide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C30H32F6N4O12P3.Ac/c31-28(32,53(44,45)46)19-7-1-1 6(2-8-19)13-22(37)26(42)40-24(15-18-5-11-21(12-6-18)30(35,36)55(50,51)52)27(43 )39-23(25(38)41)14-17-3-9-20(10-4-17)29(33,34)54(47,48)49;/h1-12,22-24,37H,13- 15H2,(H2,38,41)(H,39,43)(H,40,42)(H2,44,45,46)(H2,47,48,49)(H2,50,51,52);/q-1;" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "WUDDDCDPOYLKIC-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "1074.14113" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C30H32AcF6N4O12P3-" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "1074.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=CC(=CC=C1CC(C(=O)NC(CC2=CC=C(C=C2)C(F)(F)P(=O)(O)O)C(=O )NC(CC3=CC=C(C=C3)C(F)(F)P(=O)(O)O)C(=O)N)[NH-])C(F)(F)P(=O)(O)O.[Ac]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=CC(=CC=C1CC(C(=O)NC(CC2=CC=C(C=C2)C(F)(F)P(=O)(O)O)C(=O )NC(CC3=CC=C(C=C3)C(F)(F)P(=O)(O)O)C(=O)N)[NH-])C(F)(F)P(=O)(O)O.[Ac]" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 275, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "1074.14113" } }, count { heavy-atom 56, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }